ACCESSION: MSBNK-RIKEN-PR306685
RECORD_TITLE: Quercetin-3-O-glucuronide; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Quercetin-3-O-glucuronide
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
CH$FORMULA: C₂₁H₁₈O₁₃
CH$EXACT_MASS: 478.362
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.013533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 477.06746414783

PK$SPLASH: splash10-0udi-0966000000-71a551926107217e1563
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  85.02686 20.0 20
  85.03162 53.0 53
  95.01199 25.0 25
  103.00399 20.0 20
  107.01164 41.0 41
  115.00537 22.0 22
  121.03046 28.0 28
  122.02909 48.0 48
  136.01854 21.0 21
  151.00136 856.0 855
  152.0088 62.0 62
  153.01663 27.0 27
  162.91144 26.0 26
  174.03659 17.0 17
  175.0376 17.0 17
  178.99864 467.0 467
  179.99916 35.0 35
  189.05336 16.0 16
  190.99469 42.0 42
  191.00371 18.0 18
  192.00969 43.0 43
  197.01205 46.0 46
  199.04416 57.0 57
  200.0414 18.0 18
  211.03098 49.0 49
  211.04422 69.0 69
  214.02499 18.0 18
  215.03021 16.0 16
  227.03416 19.0 19
  227.04185 24.0 24
  229.04184 24.0 24
  229.05093 20.0 20
  239.03891 30.0 30
  243.03857 24.0 24
  244.03119 32.0 32
  244.04143 49.0 49
  245.04222 60.0 60
  245.05759 23.0 23
  255.01791 72.0 72
  255.03412 82.0 82
  257.0441 24.0 24
  265.01242 21.0 21
  270.01804 23.0 23
  271.01987 156.0 156
  272.02603 172.0 172
  273.03302 24.0 24
  274.04242 35.0 35
  283.01782 93.0 93
  283.03049 102.0 102
  299.00635 41.0 41
  299.02386 78.0 78
  299.03775 34.0 34
  300.00824 31.0 31
  300.02127 63.0 63
  301.03558 1000.0 999
  302.03223 286.0 286
  303.03625 17.0 17
  303.73611 18.0 18
  304.05334 36.0 36
//